QSAR study and VolSurf characterization of anti-HIV quinolone library |
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Authors: | Enrica Filipponi Gabriele Cruciani Oriana Tabarrini Violetta Cecchetti Arnaldo Fravolini |
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Affiliation: | (1) Dipartimento di Chimica e Tecnologia del Farmaco, Università di Perugia, via del Liceo 1, 06123 Perugia, Italy;(2) Dipartimento di Chimica, Università di Perugia, via Elce di Sotto 9, 06123 Perugia, Italy |
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Abstract: | Antiviral quinolones are promising compounds in the search for new therapeutically effective agents for the treatment of AIDS. To rationalize the SAR for this new interesting class of anti-HIV derivatives, we performed a 3D-QSAR study on a library of 101 6-fluoro and 6-desfluoroquinolones, taken either from the literature or synthesized by us. The chemometric procedure involved a fully semiempirical minimization of the molecular structures by the AMSOL program, which takes into account the solvatation effect, and their 3D characterization by the VolSurf/GRID program. The QSAR analysis, based on PCA and PLS methods, shows the key structural features responsible for the antiviral activity. |
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Keywords: | antiviral activity Principal Component Analysis (PCA) Projection onto Latent Structure (PLS) quinolones VolSurf/GRID characterization |
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